Theoretical calculations on the structure and photoabsorption of Xe n+ cations ( n=3,4,19)

Abstract

The extended diatomics-in-molecules method, involving spin–orbit coupling and leading three-body terms, and the most recent ab initio potential energy curves for Xe 2 + due to Paidarová and Gadéa [Chem. Phys. 274 (2001) 1] are employed to calculate structures and photoabsorption spectra of singly charged xenon cluster cations, Xe n +, n=3,4,19. The extended diatomics-in-molecules models reproduce available experimental data with sufficient accuracy.